Abinit je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:
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export FCFLAGS="-O2 -DLINUX -D_FILE_OFFSET_BITS=64 -D_LARGEFILE64_SOURCE -ffree-line-length-0" export CFLAGS="-O2 -DLINUX -D_FILE_OFFSET_BITS=64 -D_LARGEFILE64_SOURCE" export CXXFLAGS=$CFLAGS export CPPFLAGS=$CFLAGS ./configure CC=mpicc CXX=mpicxx FC=mpif90 FCFLAGS="-O2" CFLAGS="-O2" CXXFLAGS="-O2" --with-fc-vendor=intel -with-fft-flavor=fftw3-mkl --with-fft-libs="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" --with-linalg-flavor=mkl --enable-mpi --with-mpi-prefix=/usr/lib64/mvapich2-intel-2.2 --enable-64bit-flags --disable-debug --with-dft-flavor="none" --with-trio-flavor="none" --enable-mpi-inplace --enable-mpi-io --prefix=/apps/abinit/VERSION make make install |
Dostupne verzije su:
Verzija | Modul |
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8.8.4 | abinit/8.8.4 |
8.10.2 | abinit/8.10.2 |
Primjer korištenja:
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module load abinit/8.8.4 mpirun_rsh -np $NSLOTS -hostfilegenv MV2_ENABLE_AFFINITY 0 -machinefile $TMPDIR/machines abinit -i input_files |
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